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TlAuCl4

Alexandria ALEX

Alex-ID: agm005772305 · Space group: P2_1/c (#14)

Basic Information

Formula
TlAuCl4
Alex-ID
agm005772305
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
365.45
ų
Cell a
5.8371
Å
Cell b
7.2144
Å
Cell c
8.8045
Å
α angle
99.72
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlAuCl4
Tl
2.00 · 16.7%
Au
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9790
eV/atom
Corrected total energy
-33.0665
eV
Raw total energy
-33.0665
eV

Electronic Structure

Indirect band gap
1.6309
eV
Direct band gap
1.7000
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_379_spg14

Decomposition

TlAuCl4

Computed at

2023-07-27 21:38:42.299978

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005772305).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005772305
data_agm005772305
_cell_length_a     5.83714
_cell_length_b     7.21440
_cell_length_c     8.80446
_cell_angle_alpha  99.71626
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00000
_cell_volume       365.45065
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Tl2 Tl 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.00124 0.26108 0.87859 1.00000
  Cl2 Cl 0.50124 0.23892 0.62141 1.00000
  Cl3 Cl 0.99876 0.73892 0.12141 1.00000
  Cl4 Cl 0.49876 0.76108 0.37859 1.00000
  Cl5 Cl 0.71250 0.86561 0.83415 1.00000
  Cl6 Cl 0.21250 0.63439 0.66585 1.00000
  Cl7 Cl 0.28750 0.13439 0.16585 1.00000
  Cl8 Cl 0.78750 0.36561 0.33415 1.00000
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